(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone

C18H29N5O — CID 95556432

IUPAC(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)nc(N)n1
InChIInChI=1S/C18H29N5O/c1-12(2)16-11-23(8-4-7-22(16)10-14-5-6-14)17(24)15-9-13(3)20-18(19)21-15/h9,12,14,16H,4-8,10-11H2,1-3H3,(H2,19,20,21)/t16-/m0/s1
InChIKeyBKBLMRMXLMXKMH-INIZCTEOSA-N
MW331.46 g/mol
LogP1.95
Rot. Bonds4

About (2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone

(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone (PubChem CID 95556432) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
PubChem CID95556432
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)nc(N)n1
InChIInChI=1S/C18H29N5O/c1-12(2)16-11-23(8-4-7-22(16)10-14-5-6-14)17(24)15-9-13(3)20-18(19)21-15/h9,12,14,16H,4-8,10-11H2,1-3H3,(H2,19,20,21)/t16-/m0/s1
InChIKeyBKBLMRMXLMXKMH-INIZCTEOSA-N
XLogP1.95
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[1-(2-aminoethyl)triazol-4-yl]-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879098
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 95555767
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 95553498
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 95525147
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 56872667
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357
5-chloro-3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95548977
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
2H-benzotriazol-5-yl-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879210
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone
CID 95397643
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 56871321

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone (CID 95556432) is (2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)nc(N)n1.
What is the InChIKey of (2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The InChIKey is BKBLMRMXLMXKMH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N5O/c1-12(2)16-11-23(8-4-7-22(16)10-14-5-6-14)17(24)15-9-13(3)20-18(19)21-15/h9,12,14,16H,4-8,10-11H2,1-3H3,(H2,19,20,21)/t16-/m0/s1.
What are the key properties of (2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone has a molecular weight of 331.46 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95556432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).