4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C22H27ClN6O2 — CID 58325175

IUPAC4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C22H27ClN6O2/c23-17-4-2-1-3-14(17)10-25-21-26-11-18(29(30)31)20(28-21)27-12-22-7-13-5-15(8-22)19(24)16(6-13)9-22/h1-4,11,13,15-16,19H,5-10,12,24H2,(H2,25,26,27,28)/t13?,15-,16+,19?,22?
InChIKeyADVBGOVHJIOIJI-FXNAUTRCSA-N
MW442.95 g/mol
LogP4.22
Rot. Bonds7

About 4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 58325175) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID58325175
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C22H27ClN6O2/c23-17-4-2-1-3-14(17)10-25-21-26-11-18(29(30)31)20(28-21)27-12-22-7-13-5-15(8-22)19(24)16(6-13)9-22/h1-4,11,13,15-16,19H,5-10,12,24H2,(H2,25,26,27,28)/t13?,15-,16+,19?,22?
InChIKeyADVBGOVHJIOIJI-FXNAUTRCSA-N
XLogP4.22
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine
CID 143949309
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324820
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324878
4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 76761088
4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 143949291
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325404
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58325266
4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760966
2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine
CID 58324828
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 143949334
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58324937
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325287

Frequently Asked Questions

What is the IUPAC name of 4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 58325175) is 4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1[N+](=O)[O-])(C3)C2.
What is the InChIKey of 4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is ADVBGOVHJIOIJI-FXNAUTRCSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c23-17-4-2-1-3-14(17)10-25-21-26-11-18(29(30)31)20(28-21)27-12-22-7-13-5-15(8-22)19(24)16(6-13)9-22/h1-4,11,13,15-16,19H,5-10,12,24H2,(H2,25,26,27,28)/t13?,15-,16+,19?,22?.
What are the key properties of 4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 442.95 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[(3S,5R)-4-amino-1-adamantyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 58325175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).