5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine

C12H16ClN3O — CID 160653730

IUPAC5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine
SMILESClc1cnc(C[C@@H]2CCNC2)nc1OC1CC1
InChIInChI=1S/C12H16ClN3O/c13-10-7-15-11(5-8-3-4-14-6-8)16-12(10)17-9-1-2-9/h7-9,14H,1-6H2/t8-/m0/s1
InChIKeySBNHMWMGEXDSCA-QMMMGPOBSA-N
MW253.73 g/mol
LogP1.82
Rot. Bonds4

About 5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine

5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine (PubChem CID 160653730) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine.

Molecular Properties

Compound Name5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine
PubChem CID160653730
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine
SMILESClc1cnc(C[C@@H]2CCNC2)nc1OC1CC1
InChIInChI=1S/C12H16ClN3O/c13-10-7-15-11(5-8-3-4-14-6-8)16-12(10)17-9-1-2-9/h7-9,14H,1-6H2/t8-/m0/s1
InChIKeySBNHMWMGEXDSCA-QMMMGPOBSA-N
XLogP1.82
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-4-[(3R)-pyrrolidin-3-yl]oxypyrimidine
CID 118464443
5-fluoro-2-(pyrrolidin-3-ylmethyl)pyrimidine;hydrochloride
CID 139490791
3-[(3,4-dichlorophenyl)methyl]pyrrolidine
CID 82158944
6-fluoro-2-(pyrrolidin-3-ylmethyl)quinazoline
CID 105489460
3,5-dichloro-2-pyrrolidin-3-yloxypyridine
CID 62347674
4-(5-chloro-2-methoxypyrimidin-4-yl)oxycyclohexan-1-amine
CID 80752670
2-[2-(pyrrolidin-3-ylmethyl)pyrimidin-5-yl]oxyphenol
CID 117231420
4-[2-(cyclohexylmethyl)-5-piperidin-4-yloxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 161077031
2-(piperidin-4-ylmethyl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine
CID 105493340
3-[(3-cyclopropyloxyphenyl)methyl]pyrrolidine
CID 84785505
4-(pyrrolidin-3-ylmethyl)-1H-pyrazole
CID 83479564
2,3-dimethyl-5-(pyrrolidin-3-ylmethyl)pyrazine
CID 135135159

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine?
The IUPAC name of 5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine (CID 160653730) is 5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine.
What is the SMILES notation for 5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine?
The canonical SMILES for 5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine is Clc1cnc(C[C@@H]2CCNC2)nc1OC1CC1.
What is the InChIKey of 5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine?
The InChIKey is SBNHMWMGEXDSCA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-10-7-15-11(5-8-3-4-14-6-8)16-12(10)17-9-1-2-9/h7-9,14H,1-6H2/t8-/m0/s1.
What are the key properties of 5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine?
5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine has a molecular weight of 253.73 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-cyclopropyloxy-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine is sourced from PubChem (CID 160653730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).