6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine

C21H31ClN6O3 — CID 59189061

IUPAC6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine
SMILESCOCCCNc1nc(N(CCOC)CCOC)nc(Cl)c1/N=N/c1ccc(C)cc1
InChIInChI=1S/C21H31ClN6O3/c1-16-6-8-17(9-7-16)26-27-18-19(22)24-21(25-20(18)23-10-5-13-29-2)28(11-14-30-3)12-15-31-4/h6-9H,5,10-15H2,1-4H3,(H,23,24,25)/b27-26+
InChIKeyRPZJCZYLJRFERS-CYYJNZCTSA-N
MW450.97 g/mol
LogP4.40
Rot. Bonds14

About 6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine

6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine (PubChem CID 59189061) has the molecular formula C21H31ClN6O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine
PubChem CID59189061
Molecular FormulaC21H31ClN6O3
Molecular Weight450.97 g/mol
Exact Mass450.21
IUPAC Name6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine
SMILESCOCCCNc1nc(N(CCOC)CCOC)nc(Cl)c1/N=N/c1ccc(C)cc1
InChIInChI=1S/C21H31ClN6O3/c1-16-6-8-17(9-7-16)26-27-18-19(22)24-21(25-20(18)23-10-5-13-29-2)28(11-14-30-3)12-15-31-4/h6-9H,5,10-15H2,1-4H3,(H,23,24,25)/b27-26+
InChIKeyRPZJCZYLJRFERS-CYYJNZCTSA-N
XLogP4.40
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
CID 921268
2-[[6-Amino-2-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3607003
(2Z)-2-[(4-methylphenyl)imino]-6-(morpholin-4-yl)-5-nitro-1,2-dihydropyrimidin-4-amine
CID 4370425
6-Chloro-N4-(p-tolyl)pyrimidine-4,5-diamine
CID 258602
6-methyl-N-(4-methylphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 1868950
5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 68246126
(4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 56967723
N-benzyl-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
CID 697249
N-(3-Morpholin-4-yl-propyl)-5-nitro-N'-p-tolyl-pyrimidine-2,4,6-triamine
CID 3813131
6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one
CID 71719791
US9315491, Mtr-0195
CID 89154441
US9315491, Mtr-0132
CID 89182954

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine (CID 59189061) is 6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine is COCCCNc1nc(N(CCOC)CCOC)nc(Cl)c1/N=N/c1ccc(C)cc1.
What is the InChIKey of 6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine?
The InChIKey is RPZJCZYLJRFERS-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H31ClN6O3/c1-16-6-8-17(9-7-16)26-27-18-19(22)24-21(25-20(18)23-10-5-13-29-2)28(11-14-30-3)12-15-31-4/h6-9H,5,10-15H2,1-4H3,(H,23,24,25)/b27-26+.
What are the key properties of 6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine?
6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine has a molecular weight of 450.97 g/mol, XLogP of 4.40, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,2-N-bis(2-methoxyethyl)-4-N-(3-methoxypropyl)-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59189061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).