6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine

C19H26ClN5O3 — CID 23484598

IUPAC6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C19H26ClN5O3/c1-12(2)9-24(10-13(3)4)19-17(25(26)27)18(21-11-22-19)23-15-8-14(20)6-7-16(15)28-5/h6-8,11-13H,9-10H2,1-5H3,(H,21,22,23)
InChIKeyGSNFOSKTTQOQPO-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.91
Rot. Bonds9

About 6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine

6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23484598) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is 6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23484598
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C19H26ClN5O3/c1-12(2)9-24(10-13(3)4)19-17(25(26)27)18(21-11-22-19)23-15-8-14(20)6-7-16(15)28-5/h6-8,11-13H,9-10H2,1-5H3,(H,21,22,23)
InChIKeyGSNFOSKTTQOQPO-UHFFFAOYSA-N
XLogP4.91
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.91
H-Bond Donors ≤ 51
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'}

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Related Compounds

6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492976
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648
6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477672
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
4-N-(5-chloro-2-methoxyphenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23484726
6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478881
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484611
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23493077
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484714

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine (CID 23484598) is 6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(Cl)cc1Nc1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is GSNFOSKTTQOQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O3/c1-12(2)9-24(10-13(3)4)19-17(25(26)27)18(21-11-22-19)23-15-8-14(20)6-7-16(15)28-5/h6-8,11-13H,9-10H2,1-5H3,(H,21,22,23).
What are the key properties of 6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 407.90 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23484598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).