6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine

C14H16N6O3 — CID 3293631

IUPAC6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccccc2)nc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N6O3/c15-12-11(20(21)22)13(19-6-8-23-9-7-19)18-14(17-12)16-10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,15,16,17,18)
InChIKeyCHFYKUKTQWPKSI-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.55
Rot. Bonds4

About 6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine

6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 3293631) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
PubChem CID3293631
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccccc2)nc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N6O3/c15-12-11(20(21)22)13(19-6-8-23-9-7-19)18-14(17-12)16-10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,15,16,17,18)
InChIKeyCHFYKUKTQWPKSI-UHFFFAOYSA-N
XLogP1.55
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.55
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-(3-fluorophenyl)-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
CID 921801
4-N-(3-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3263117
2-[[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3301535
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3362367
6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3422288
2-[[6-Amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3426487
[4-Amino-5-nitro-6-(phenylamino)pyrimidin-2-yl]methylphenylamine
CID 3432411
4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3437523
2-[[6-Amino-2-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3607003
2-[[6-Amino-2-(3-methylanilino)-5-nitro-4-pyrimidinyl]amino]ethanol
CID 3709524
2-N-methyl-6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3727069
N4-(3-fluorophenyl)-N2-[3-(4-morpholinyl)propyl]-5-nitropyrimidine-2,4,6-triamine
CID 3732306

Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine (CID 3293631) is 6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine is Nc1nc(Nc2ccccc2)nc(N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is CHFYKUKTQWPKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c15-12-11(20(21)22)13(19-6-8-23-9-7-19)18-14(17-12)16-10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,15,16,17,18).
What are the key properties of 6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 316.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 3293631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).