4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine

C17H27N7O — CID 100671588

IUPAC4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCO[C@@H](Cn3cc(C)cn3)C2)nc(N)n1
InChIInChI=1S/C17H27N7O/c1-3-4-5-19-15-8-16(22-17(18)21-15)23-6-7-25-14(11-23)12-24-10-13(2)9-20-24/h8-10,14H,3-7,11-12H2,1-2H3,(H3,18,19,21,22)/t14-/m1/s1
InChIKeyNMGLJJMIKIDGAF-CQSZACIVSA-N
MW345.45 g/mol
LogP1.68
Rot. Bonds7

About 4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine

4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine (PubChem CID 100671588) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine
PubChem CID100671588
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCO[C@@H](Cn3cc(C)cn3)C2)nc(N)n1
InChIInChI=1S/C17H27N7O/c1-3-4-5-19-15-8-16(22-17(18)21-15)23-6-7-25-14(11-23)12-24-10-13(2)9-20-24/h8-10,14H,3-7,11-12H2,1-2H3,(H3,18,19,21,22)/t14-/m1/s1
InChIKeyNMGLJJMIKIDGAF-CQSZACIVSA-N
XLogP1.68
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-butyl-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
CID 24745833
1-[2-amino-6-(butylamino)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048402
2-[(4-methylpyrazol-1-yl)methyl]-4-pyridin-2-ylmorpholine
CID 133281884
4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 124731002
(2R)-2-[(4-methylpyrazol-1-yl)methyl]-4-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 95282609
6-(3-aminoazetidin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 67157216
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
CID 81218197
4-(2-ethylmorpholin-4-yl)-6-methylpyrimidin-2-amine
CID 112726117
4-N-butyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine
CID 119050901
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-N-propylpyrimidine-2,4-diamine
CID 115563060
6-(4-ethyl-3-methylpiperazin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 80834201
N-(3,4-difluorophenyl)-6-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyridine-3-sulfonamide
CID 133355185

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine (CID 100671588) is 4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine is CCCCNc1cc(N2CCO[C@@H](Cn3cc(C)cn3)C2)nc(N)n1.
What is the InChIKey of 4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is NMGLJJMIKIDGAF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27N7O/c1-3-4-5-19-15-8-16(22-17(18)21-15)23-6-7-25-14(11-23)12-24-10-13(2)9-20-24/h8-10,14H,3-7,11-12H2,1-2H3,(H3,18,19,21,22)/t14-/m1/s1.
What are the key properties of 4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine?
4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 345.45 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 100671588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).