N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C13H18ClN3 — CID 114757776

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESClCCC1(CNc2ncnc3c2CCC3)CC1
InChIInChI=1S/C13H18ClN3/c14-7-6-13(4-5-13)8-15-12-10-2-1-3-11(10)16-9-17-12/h9H,1-8H2,(H,15,16,17)
InChIKeyBDPNULKQISBREW-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.79
Rot. Bonds5

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 114757776) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID114757776
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESClCCC1(CNc2ncnc3c2CCC3)CC1
InChIInChI=1S/C13H18ClN3/c14-7-6-13(4-5-13)8-15-12-10-2-1-3-11(10)16-9-17-12/h9H,1-8H2,(H,15,16,17)
InChIKeyBDPNULKQISBREW-UHFFFAOYSA-N
XLogP2.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethylcyclopropyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 103736761
N-[(1-ethylcyclopropyl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 113259136
[1-[(5,6,7,8-tetrahydroquinazolin-4-ylamino)methyl]cyclopentyl]methanol
CID 115360733
1-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443605
N-[[1-(dimethylamino)cyclopentyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 115328541
4-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]oxane-4-carboxylic acid
CID 115438767
N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62831874
1-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]-3-methylcyclohexan-1-ol
CID 63184263
3-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]-2-methyloxolan-3-ol
CID 107269634
N-hexyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184554
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propan-1-ol
CID 62833155
1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-2-methylpropan-2-ol
CID 63777387

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 114757776) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is ClCCC1(CNc2ncnc3c2CCC3)CC1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is BDPNULKQISBREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c14-7-6-13(4-5-13)8-15-12-10-2-1-3-11(10)16-9-17-12/h9H,1-8H2,(H,15,16,17).
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 251.76 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 114757776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).