1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane

C14H23ClN4 — CID 55184602

IUPAC1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane
SMILESCC(C)c1cc(N2CCCN(CCCl)CC2)ncn1
InChIInChI=1S/C14H23ClN4/c1-12(2)13-10-14(17-11-16-13)19-6-3-5-18(7-4-15)8-9-19/h10-12H,3-9H2,1-2H3
InChIKeyTYTPMQXJZPFWMT-UHFFFAOYSA-N
MW282.82 g/mol
LogP2.35
Rot. Bonds4

About 1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane

1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane (PubChem CID 55184602) has the molecular formula C14H23ClN4 and a molecular weight of 282.82 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane
PubChem CID55184602
Molecular FormulaC14H23ClN4
Molecular Weight282.82 g/mol
Exact Mass282.16
IUPAC Name1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane
SMILESCC(C)c1cc(N2CCCN(CCCl)CC2)ncn1
InChIInChI=1S/C14H23ClN4/c1-12(2)13-10-14(17-11-16-13)19-6-3-5-18(7-4-15)8-9-19/h10-12H,3-9H2,1-2H3
InChIKeyTYTPMQXJZPFWMT-UHFFFAOYSA-N
XLogP2.35
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
CID 66331346
2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932087
4-(azetidin-1-yl)-6-propan-2-ylpyrimidine;N,N-dimethyl-6-propan-2-ylpyrimidin-4-amine
CID 144865603
1-ethyl-4-[6-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,4-diazepane
CID 166231873
1-(2-chloroethyl)-4-(6-methoxy-2-pyridinyl)-1,4-diazepane
CID 63587438
2-[4-[6-[1-(methylamino)ethyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 123159905
1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane
CID 107875541
3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 61225492
4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
CID 133453675
2-[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]ethanamine
CID 66318119
N-[[1-(6-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methyl]ethanamine
CID 62592540
2-methyl-7-(6-propan-2-ylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decane
CID 72930014

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane (CID 55184602) is 1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane is CC(C)c1cc(N2CCCN(CCCl)CC2)ncn1.
What is the InChIKey of 1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane?
The InChIKey is TYTPMQXJZPFWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4/c1-12(2)13-10-14(17-11-16-13)19-6-3-5-18(7-4-15)8-9-19/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane?
1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane has a molecular weight of 282.82 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane is sourced from PubChem (CID 55184602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).