[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid

C10H13ClN4O2 — CID 87372576

IUPAC[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2nccc(Cl)n2)C1
InChIInChI=1S/C10H13ClN4O2/c11-8-1-3-12-9(14-8)15-4-2-7(6-15)5-13-10(16)17/h1,3,7,13H,2,4-6H2,(H,16,17)
InChIKeyXUBZEURJJLQUFX-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.22
Rot. Bonds3

About [1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid

[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 87372576) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is [1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid
PubChem CID87372576
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2nccc(Cl)n2)C1
InChIInChI=1S/C10H13ClN4O2/c11-8-1-3-12-9(14-8)15-4-2-7(6-15)5-13-10(16)17/h1,3,7,13H,2,4-6H2,(H,16,17)
InChIKeyXUBZEURJJLQUFX-UHFFFAOYSA-N
XLogP1.22
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-chloropyrimidin-2-yl)pyrrolidin-3-amine
CID 71643772
[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid
CID 68730055
N-methyl-1-[(3R)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]methanamine
CID 169170213
tert-butyl N-[[1-(4-chloro-5-methylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71634708
1-[1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 156651528
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415
[1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid
CID 71087497
2-[3-(chloromethyl)pyrrolidin-1-yl]-4-methylpyrimidine
CID 63390343
4-chloro-2-(4-methylpiperidin-1-yl)pyrimidine
CID 130067368
2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
CID 67364339
[1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 67136498
N-[[1-(4-aminopyrimidin-2-yl)piperidin-3-yl]methyl]-3-chloropyridine-4-carboxamide
CID 131891940

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid (CID 87372576) is [1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid is O=C(O)NCC1CCN(c2nccc(Cl)n2)C1.
What is the InChIKey of [1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is XUBZEURJJLQUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c11-8-1-3-12-9(14-8)15-4-2-7(6-15)5-13-10(16)17/h1,3,7,13H,2,4-6H2,(H,16,17).
What are the key properties of [1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid?
[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 256.69 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 87372576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).