4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

C22H26ClN5O4 — CID 22525814

IUPAC4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H26ClN5O4/c1-31-17-7-18(32-2)16(6-15(17)23)26-20-19(28(29)30)21(25-11-24-20)27-22-8-12-3-13(9-22)5-14(4-12)10-22/h6-7,11-14H,3-5,8-10H2,1-2H3,(H2,24,25,26,27)
InChIKeyDFTNLAWDNUFDEW-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.18
Rot. Bonds7

About 4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22525814) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22525814
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Name4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H26ClN5O4/c1-31-17-7-18(32-2)16(6-15(17)23)26-20-19(28(29)30)21(25-11-24-20)27-22-8-12-3-13(9-22)5-14(4-12)10-22/h6-7,11-14H,3-5,8-10H2,1-2H3,(H2,24,25,26,27)
InChIKeyDFTNLAWDNUFDEW-UHFFFAOYSA-N
XLogP5.18
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22537305
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484937
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22531105
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527016
N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535718
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481617
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 22525969
ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22525841
4-N-(1-adamantyl)-6-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22525829
4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535472
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492531

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 22525814) is 4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1cc(OC)c(Nc2ncnc(NC34CC5CC(CC(C5)C3)C4)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is DFTNLAWDNUFDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-31-17-7-18(32-2)16(6-15(17)23)26-20-19(28(29)30)21(25-11-24-20)27-22-8-12-3-13(9-22)5-14(4-12)10-22/h6-7,11-14H,3-5,8-10H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 459.93 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-adamantyl)-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22525814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).